ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70194879

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	6.27	-6.34	2	4	0	47	290.798	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	6.72	-29.93	3	4	1	48	291.806	2	↓ MOL2 SDF SMILES Flexibase

70196371

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	5.55	-52.7	3	4	1	49	291.806	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.23	-6.25	2	4	0	47	290.798	2	↓ MOL2 SDF SMILES Flexibase

70196372

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	5.6	-47.41	3	4	1	49	291.806	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.29	-6.03	2	4	0	47	290.798	2	↓ MOL2 SDF SMILES Flexibase

70196545

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	5.07	-54.86	3	4	1	49	243.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	4.76	-7.67	2	4	0	47	242.326	2	↓ MOL2 SDF SMILES Flexibase

70196546

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	4.86	-56.29	3	4	1	49	243.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	4.53	-8.33	2	4	0	47	242.326	2	↓ MOL2 SDF SMILES Flexibase

70196619

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.05	5.94	-55.02	3	4	1	49	257.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	5.62	-7.42	2	4	0	47	256.353	3	↓ MOL2 SDF SMILES Flexibase

70196620

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.05	5.72	-56.23	3	4	1	49	257.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	5.4	-8.03	2	4	0	47	256.353	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 161673
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 161673 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=161673&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "161673"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results